smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Nc1ncccc1OC(C)C 159461534 344145072 /nfs/dbraw/zinc/14/50/72/344145072.db2.gz YTDDBPJKRVSNRC-UHFFFAOYSA-N 0 0 194.278 2.689 20 70 AFIDRN C[C@@H](Nc1ncccc1F)C1CCC1 160072823 344158240 /nfs/dbraw/zinc/15/82/40/344158240.db2.gz HCOACXYRURQROV-MRVPVSSYSA-N 0 0 194.253 2.821 20 70 AFIDRN CCCCN(C)c1cccc(O)c1 216881506 344399672 /nfs/dbraw/zinc/39/96/72/344399672.db2.gz GCKAQULVDJGLOZ-UHFFFAOYSA-N 0 0 179.263 2.629 20 70 AFIDRN CCCC(=O)NC[C@H]1CCC[C@H](C)C1 218007350 344408919 /nfs/dbraw/zinc/40/89/19/344408919.db2.gz LPIIIJJCLABTNW-QWRGUYRKSA-N 0 0 197.322 2.729 20 70 AFIDRN COc1cccnc1NCC(C)(C)C 160215153 325625203 /nfs/dbraw/zinc/62/52/03/325625203.db2.gz JJDPEPYIAWBNTK-UHFFFAOYSA-N 0 0 194.278 2.548 20 70 AFIDRN CC(C)c1cnc(N2CCCC2)s1 159472804 344145650 /nfs/dbraw/zinc/14/56/50/344145650.db2.gz PLNIGBMUQOGFKN-UHFFFAOYSA-N 0 0 196.319 2.867 20 70 AFIDRN Cc1ccnc(N[C@@H](C)C2CCC2)c1 160057691 344157560 /nfs/dbraw/zinc/15/75/60/344157560.db2.gz WKOJSCQSNIIGBE-JTQLQIEISA-N 0 0 190.290 2.991 20 70 AFIDRN Cc1ccnc(N[C@H](C)C2CCC2)c1 160057818 344157611 /nfs/dbraw/zinc/15/76/11/344157611.db2.gz WKOJSCQSNIIGBE-SNVBAGLBSA-N 0 0 190.290 2.991 20 70 AFIDRN Cc1cc2c(cc1F)NCC2(C)C 160364045 344163213 /nfs/dbraw/zinc/16/32/13/344163213.db2.gz DWBQYKKURQIEDN-UHFFFAOYSA-N 0 0 179.238 2.837 20 70 AFIDRN CSCCCn1ccnc1C(C)C 160398851 344164570 /nfs/dbraw/zinc/16/45/70/344164570.db2.gz QZNNYJSYOPDMAI-UHFFFAOYSA-N 0 0 198.335 2.760 20 70 AFIDRN Cc1cccc(CS[C@@H](C)CO)c1 160699641 344174308 /nfs/dbraw/zinc/17/43/08/344174308.db2.gz PETYNJUJYSVKKI-JTQLQIEISA-N 0 0 196.315 2.609 20 70 AFIDRN Cc1ccccc1CS[C@H](C)CO 160696114 344174383 /nfs/dbraw/zinc/17/43/83/344174383.db2.gz XBKOLQGRRBDRCY-SNVBAGLBSA-N 0 0 196.315 2.609 20 70 AFIDRN Cc1ccccc1CS[C@@H](C)CO 160695993 344174388 /nfs/dbraw/zinc/17/43/88/344174388.db2.gz XBKOLQGRRBDRCY-JTQLQIEISA-N 0 0 196.315 2.609 20 70 AFIDRN Cc1cccc(CS[C@H](C)CO)c1 160699726 344174601 /nfs/dbraw/zinc/17/46/01/344174601.db2.gz PETYNJUJYSVKKI-SNVBAGLBSA-N 0 0 196.315 2.609 20 70 AFIDRN C[C@H](CO)SCC1CCCCC1 160709038 344174945 /nfs/dbraw/zinc/17/49/45/344174945.db2.gz DYOPKJNDXABTBB-SECBINFHSA-N 0 0 188.336 2.681 20 70 AFIDRN C[C@@H](CO)SCC1CCCCC1 160708919 344175119 /nfs/dbraw/zinc/17/51/19/344175119.db2.gz DYOPKJNDXABTBB-VIFPVBQESA-N 0 0 188.336 2.681 20 70 AFIDRN Cc1ccc(CS[C@H](C)CO)cc1 160733499 344176009 /nfs/dbraw/zinc/17/60/09/344176009.db2.gz AKAIZDYTZGQKAV-SNVBAGLBSA-N 0 0 196.315 2.609 20 70 AFIDRN Cc1ccc(CS[C@@H](C)CO)cc1 160733376 344176109 /nfs/dbraw/zinc/17/61/09/344176109.db2.gz AKAIZDYTZGQKAV-JTQLQIEISA-N 0 0 196.315 2.609 20 70 AFIDRN Cc1ncn([C@H]2C=CCCC2)c1C 161183336 344186505 /nfs/dbraw/zinc/18/65/05/344186505.db2.gz CRLZKYHCCCTAHC-NSHDSACASA-N 0 0 176.263 2.781 20 70 AFIDRN Cc1ncn([C@@H]2C=CCCC2)c1C 161183451 344186792 /nfs/dbraw/zinc/18/67/92/344186792.db2.gz CRLZKYHCCCTAHC-LLVKDONJSA-N 0 0 176.263 2.781 20 70 AFIDRN CCC(=O)c1cccc(C)c1F 161362953 344189808 /nfs/dbraw/zinc/18/98/08/344189808.db2.gz YAGRBAXEJCYOKV-UHFFFAOYSA-N 0 0 166.195 2.727 20 70 AFIDRN C(=C\c1ccccc1)\Cn1cccn1 216870337 344399471 /nfs/dbraw/zinc/39/94/71/344399471.db2.gz VIMKZAMFVXTIJE-YWEYNIOJSA-N 0 0 184.242 2.597 20 70 AFIDRN CS[C@H]1CCC[C@H](C)C1 217348620 344401211 /nfs/dbraw/zinc/40/12/11/344401211.db2.gz YCDCGJQDVJYIAB-YUMQZZPRSA-N 0 0 144.283 2.928 20 70 AFIDRN CS[C@@H]1CCC[C@H](C)C1 217348764 344401245 /nfs/dbraw/zinc/40/12/45/344401245.db2.gz YCDCGJQDVJYIAB-JGVFFNPUSA-N 0 0 144.283 2.928 20 70 AFIDRN CS[C@@H]1CCC[C@@H](C)C1 217348698 344401396 /nfs/dbraw/zinc/40/13/96/344401396.db2.gz YCDCGJQDVJYIAB-HTQZYQBOSA-N 0 0 144.283 2.928 20 70 AFIDRN CS[C@H]1CCC[C@@H](C)C1 217348546 344401401 /nfs/dbraw/zinc/40/14/01/344401401.db2.gz YCDCGJQDVJYIAB-SFYZADRCSA-N 0 0 144.283 2.928 20 70 AFIDRN Cc1ccc(NC(=O)C(F)F)cc1C 217607986 344403974 /nfs/dbraw/zinc/40/39/74/344403974.db2.gz KWCXQNPUFCPWQX-UHFFFAOYSA-N 0 0 199.200 2.507 20 70 AFIDRN CCOCCOc1cccc(C)c1C 217799455 344406172 /nfs/dbraw/zinc/40/61/72/344406172.db2.gz SMJOIWZIAVDACU-UHFFFAOYSA-N 0 0 194.274 2.719 20 70 AFIDRN CCCC(=O)NC[C@@H]1CCC[C@H](C)C1 218007265 344408892 /nfs/dbraw/zinc/40/88/92/344408892.db2.gz LPIIIJJCLABTNW-WDEREUQCSA-N 0 0 197.322 2.729 20 70 AFIDRN CCCC(=O)NC[C@H]1CCC[C@@H](C)C1 218007175 344408898 /nfs/dbraw/zinc/40/88/98/344408898.db2.gz LPIIIJJCLABTNW-MNOVXSKESA-N 0 0 197.322 2.729 20 70 AFIDRN CCCC(=O)NC[C@@H]1CCC[C@@H](C)C1 218007094 344408975 /nfs/dbraw/zinc/40/89/75/344408975.db2.gz LPIIIJJCLABTNW-GHMZBOCLSA-N 0 0 197.322 2.729 20 70 AFIDRN COCSc1nc2ccccc2o1 218048826 344409194 /nfs/dbraw/zinc/40/91/94/344409194.db2.gz JZDLUZOKFZDMLM-UHFFFAOYSA-N 0 0 195.243 2.524 20 70 AFIDRN CCOC(=O)[C@@H](C)C(CC)CC 218488874 344412663 /nfs/dbraw/zinc/41/26/63/344412663.db2.gz PNPDLSQFHMGIAK-QMMMGPOBSA-N 0 0 172.268 2.622 20 70 AFIDRN C[C@H]1C[N@H+](CCC(C)(C)C)[C@@H](C)CO1 218469764 344412827 /nfs/dbraw/zinc/41/28/27/344412827.db2.gz ZAVMMBLCNXXIQD-QWRGUYRKSA-N 0 0 199.338 2.532 20 70 AFIDRN CCOC(=O)[C@H](C)C(CC)CC 218488806 344412860 /nfs/dbraw/zinc/41/28/60/344412860.db2.gz PNPDLSQFHMGIAK-MRVPVSSYSA-N 0 0 172.268 2.622 20 70 AFIDRN CC(C)c1nc(C2CCCC2)no1 218587767 344414016 /nfs/dbraw/zinc/41/40/16/344414016.db2.gz BTTZEJQRQIAJPQ-UHFFFAOYSA-N 0 0 180.251 2.851 20 70 AFIDRN Fc1cccc(OCC2CC2)c1F 218590890 344414069 /nfs/dbraw/zinc/41/40/69/344414069.db2.gz AHLDTUILPKPJDO-UHFFFAOYSA-N 0 0 184.185 2.754 20 70 AFIDRN CCCCCNc1ncccc1OC 160195725 351755357 /nfs/dbraw/zinc/75/53/57/351755357.db2.gz UWMRTWJTNYJKCG-UHFFFAOYSA-N 0 0 194.278 2.692 20 70 AFIDRN Cc1cccc(-c2ccnn2C)c1C 217387621 409513212 /nfs/dbraw/zinc/51/32/12/409513212.db2.gz FMRKJBUQEPHQTD-UHFFFAOYSA-N 0 0 186.258 2.704 20 70 AFIDRN COc1cccnc1N[C@@H](C)C(C)C 159464911 538033335 /nfs/dbraw/zinc/03/33/35/538033335.db2.gz BCNHXMNOHOFKIG-VIFPVBQESA-N 0 0 194.278 2.547 20 70 AFIDRN CC[C@@H](C)CNc1ncccc1OC 159451138 538036029 /nfs/dbraw/zinc/03/60/29/538036029.db2.gz BZSSLJNYMLJPNZ-SECBINFHSA-N 0 0 194.278 2.548 20 70 AFIDRN CC[C@H](C)CNc1ncccc1OC 159451280 538036784 /nfs/dbraw/zinc/03/67/84/538036784.db2.gz BZSSLJNYMLJPNZ-VIFPVBQESA-N 0 0 194.278 2.548 20 70 AFIDRN CCC(CC)Nc1ncccc1OC 159468998 538036309 /nfs/dbraw/zinc/03/63/09/538036309.db2.gz KDWKWFGGLLHCIZ-UHFFFAOYSA-N 0 0 194.278 2.691 20 70 AFIDRN COc1cccnc1N[C@H](C)C(C)C 159464792 538036893 /nfs/dbraw/zinc/03/68/93/538036893.db2.gz BCNHXMNOHOFKIG-SECBINFHSA-N 0 0 194.278 2.547 20 70 AFIDRN COc1cccnc1NCCC(C)C 160196281 538040342 /nfs/dbraw/zinc/04/03/42/538040342.db2.gz XOOKIYNRUYYHGW-UHFFFAOYSA-N 0 0 194.278 2.548 20 70 AFIDRN C[C@H](Nc1ncccc1F)C1CCC1 160072710 538040422 /nfs/dbraw/zinc/04/04/22/538040422.db2.gz HCOACXYRURQROV-QMMMGPOBSA-N 0 0 194.253 2.821 20 70 AFIDRN Cc1cnc(NCCC(C)(C)C)nc1 160422187 538044205 /nfs/dbraw/zinc/04/42/05/538044205.db2.gz BVZRGWWVKWGQQT-UHFFFAOYSA-N 0 0 193.294 2.633 20 70 AFIDRN CCC(CC)CNc1ncc(C)cn1 160425444 538045958 /nfs/dbraw/zinc/04/59/58/538045958.db2.gz UMXXNODBBZESGJ-UHFFFAOYSA-N 0 0 193.294 2.633 20 70 AFIDRN C1=CCC(Nc2nc3ccccc3[nH]2)C1 160556326 538046665 /nfs/dbraw/zinc/04/66/65/538046665.db2.gz UOJFLRJCPXDIJW-UHFFFAOYSA-N 0 0 199.257 2.693 20 70 AFIDRN CCC(CC)Cn1cnc(C)c1C 161047153 486978426 /nfs/dbraw/zinc/97/84/26/486978426.db2.gz HTAVYXUKAOCPTK-UHFFFAOYSA-N 0 0 180.295 2.936 20 70 AFIDRN CC[C@@H]1CCCN(CC(F)(F)F)C1 217793653 487028019 /nfs/dbraw/zinc/02/80/19/487028019.db2.gz AVGKJJMDPQWFAL-MRVPVSSYSA-N 0 0 195.228 2.671 20 70 AFIDRN CCc1ccc(-c2ccnn2C)cc1 217783283 487028412 /nfs/dbraw/zinc/02/84/12/487028412.db2.gz OAGDSXTWEQDTNP-UHFFFAOYSA-N 0 0 186.258 2.650 20 70 AFIDRN CCC[C@H](CC)C(=O)N(CC)CC 218483870 582506945 /nfs/dbraw/zinc/50/69/45/582506945.db2.gz XJNSCYNFSMIYHD-JTQLQIEISA-N 0 0 185.311 2.681 20 70 AFIDRN CCCOC(=O)c1c(C)cccc1C 217922526 583490773 /nfs/dbraw/zinc/49/07/73/583490773.db2.gz SGWSHJOPBAICQN-UHFFFAOYSA-N 0 0 192.258 2.870 20 70 AFIDRN CC[C@H](C)OC(=O)CC(C)(C)C 218484307 583491112 /nfs/dbraw/zinc/49/11/12/583491112.db2.gz VQGUGGCMDCKCOO-QMMMGPOBSA-N 0 0 172.268 2.764 20 70 AFIDRN CCC[C@@H](CC)C(=O)N(CC)CC 218483790 583491459 /nfs/dbraw/zinc/49/14/59/583491459.db2.gz XJNSCYNFSMIYHD-SNVBAGLBSA-N 0 0 185.311 2.681 20 70 AFIDRN CC[C@@H](C)OC(=O)CC(C)(C)C 218473800 583491981 /nfs/dbraw/zinc/49/19/81/583491981.db2.gz VQGUGGCMDCKCOO-MRVPVSSYSA-N 0 0 172.268 2.764 20 70 AFIDRN CCCCOC(=O)[C@@H](C)C(F)(F)F 218529690 583493227 /nfs/dbraw/zinc/49/32/27/583493227.db2.gz WONBWFVZKVUURZ-ZCFIWIBFSA-N 0 0 198.184 2.528 20 70 AFIDRN